methyl (2R,3R,5E)-3-ethyl-2-methoxy-5-(2-methoxy-2-oxoethylidene)-2-methyloxolane-3-carboxylate

C13H20O6 — CID 11482659

IUPACmethyl (2R,3R,5E)-3-ethyl-2-methoxy-5-(2-methoxy-2-oxoethylidene)-2-methyloxolane-3-carboxylate
SMILESCC[C@@]1(C(=O)OC)C/C(=C\C(=O)OC)O[C@@]1(C)OC
InChIInChI=1S/C13H20O6/c1-6-13(11(15)17-4)8-9(7-10(14)16-3)19-12(13,2)18-5/h7H,6,8H2,1-5H3/b9-7+/t12-,13+/m1/s1
InChIKeyLMBBONRGZDDYKE-PYISVCGKSA-N
MW272.30 g/mol
LogP1.40
Rot. Bonds4

About methyl (2R,3R,5E)-3-ethyl-2-methoxy-5-(2-methoxy-2-oxoethylidene)-2-methyloxolane-3-carboxylate

methyl (2R,3R,5E)-3-ethyl-2-methoxy-5-(2-methoxy-2-oxoethylidene)-2-methyloxolane-3-carboxylate (PubChem CID 11482659) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl (2R,3R,5E)-3-ethyl-2-methoxy-5-(2-methoxy-2-oxoethylidene)-2-methyloxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,5E)-3-ethyl-2-methoxy-5-(2-methoxy-2-oxoethylidene)-2-methyloxolane-3-carboxylate
PubChem CID11482659
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namemethyl (2R,3R,5E)-3-ethyl-2-methoxy-5-(2-methoxy-2-oxoethylidene)-2-methyloxolane-3-carboxylate
SMILESCC[C@@]1(C(=O)OC)C/C(=C\C(=O)OC)O[C@@]1(C)OC
InChIInChI=1S/C13H20O6/c1-6-13(11(15)17-4)8-9(7-10(14)16-3)19-12(13,2)18-5/h7H,6,8H2,1-5H3/b9-7+/t12-,13+/m1/s1
InChIKeyLMBBONRGZDDYKE-PYISVCGKSA-N
XLogP1.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2R,3R,5E)-3-ethyl-2-methoxy-5-(2-methoxy-2-oxoethylidene)-2-methyloxolane-3-carboxylate with MolForge

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Related Compounds

methyl (2E,3aR,7aS)-7a-methoxy-2-(2-methoxy-2-oxoethylidene)-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate
CID 11437571
methyl 1-ethyl-2,2-dimethylcyclopropane-1-carboxylate
CID 116842789
methyl (2E)-2-(2,4,4-trimethylcyclopentylidene)acetate
CID 178191203
methyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate
CID 11161842
methyl 2-[(1S,5R)-5-methyl-2-oxabicyclo[3.2.0]heptan-7-ylidene]acetate
CID 154066157
methyl (2Z)-2-[(5S)-5-methyloxolan-2-ylidene]acetate
CID 12012875
methyl (2E)-2-[(3aS,4R,7aS)-4-hydroxy-3a-propyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-ylidene]acetate
CID 101410292
methyl (2E)-2-(oxolan-2-ylidene)acetate
CID 12999931
methyl (6R,8aS)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate
CID 6612753
methyl 2-(1-methyl-6-oxabicyclo[3.1.0]hexan-2-ylidene)acetate
CID 173368776
methyl (2Z)-2-(5,5-diphenyloxolan-2-ylidene)acetate
CID 10565723
methyl (2Z)-2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate
CID 134961745

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,5E)-3-ethyl-2-methoxy-5-(2-methoxy-2-oxoethylidene)-2-methyloxolane-3-carboxylate?
The IUPAC name of methyl (2R,3R,5E)-3-ethyl-2-methoxy-5-(2-methoxy-2-oxoethylidene)-2-methyloxolane-3-carboxylate (CID 11482659) is methyl (2R,3R,5E)-3-ethyl-2-methoxy-5-(2-methoxy-2-oxoethylidene)-2-methyloxolane-3-carboxylate.
What is the SMILES notation for methyl (2R,3R,5E)-3-ethyl-2-methoxy-5-(2-methoxy-2-oxoethylidene)-2-methyloxolane-3-carboxylate?
The canonical SMILES for methyl (2R,3R,5E)-3-ethyl-2-methoxy-5-(2-methoxy-2-oxoethylidene)-2-methyloxolane-3-carboxylate is CC[C@@]1(C(=O)OC)C/C(=C\C(=O)OC)O[C@@]1(C)OC.
What is the InChIKey of methyl (2R,3R,5E)-3-ethyl-2-methoxy-5-(2-methoxy-2-oxoethylidene)-2-methyloxolane-3-carboxylate?
The InChIKey is LMBBONRGZDDYKE-PYISVCGKSA-N. The full InChI is InChI=1S/C13H20O6/c1-6-13(11(15)17-4)8-9(7-10(14)16-3)19-12(13,2)18-5/h7H,6,8H2,1-5H3/b9-7+/t12-,13+/m1/s1.
What are the key properties of methyl (2R,3R,5E)-3-ethyl-2-methoxy-5-(2-methoxy-2-oxoethylidene)-2-methyloxolane-3-carboxylate?
methyl (2R,3R,5E)-3-ethyl-2-methoxy-5-(2-methoxy-2-oxoethylidene)-2-methyloxolane-3-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,5E)-3-ethyl-2-methoxy-5-(2-methoxy-2-oxoethylidene)-2-methyloxolane-3-carboxylate is sourced from PubChem (CID 11482659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).